7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 792662
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C20H21FN6O/c1-12-23-17-11-27(8-7-15(17)19(24-12)26(2)3)20(28)16-10-22-25-18(16)13-5-4-6-14(21)9-13/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,25)
• InChIKey: KRAMUWFAWQZDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.518547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8530588
• LogD (pH = 7.4): 3.0439582
• Log P: 3.0473652
• 摩尔折射率: 107.0286 cm^3
• 极化性: 39.76748 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3